WebMO Introduction
Importance of computational chemistry
- Explains experimental results
- Makes predictions
- Goes where experiments cannot (transition state)
Evolution of computational chemistry
- Mainframe
- Workstation & PC’s
- World Wide Web
Notes:
Computational chemistry is the computer-based calculation of chemical structure, properties, and reactivity. It is a tool that every chemist should be able to use.
Computational chemistry does not replace laboratory experiments, but rather complements experiment by explaining observations and predicting results. Computational chemistry can do some things that experiments cannot, such as investigate the properties of a transition state!
In the 60’s and 70’s, computational chemistry was the realm of theoretical chemists who carried out their work on mainframes.
As we all know, computer hardware advanced so rapidly that by the 80’s these calculations were being carried out on high powered workstations and by the 90’s on desktop PC’s.
These computer hardware advances were complemented with user interface advances, such as 3-D molecular editors and menu systems to specify job options, so that nonspecialists can now run very sophisticated calculations.
I believe that the future of computational chemistry lies with the WWW.
The primary restriction preventing widespread use of computational chemistry in chemistry courses is the requirement that each student sit in front of a PC on which a licensed copy of the computational chemistry software is installed. With the WWW, one licensed installation can simultaneously serve many students!